Information card for entry 2311095

Structure parameters

• Common name: diformohydrazide
• Chemical name: diformohydrazide
• Formula: C2 H4 N2 O2
• Calculated formula: C2 H4 N2 O2
• SMILES: O=CNNC=O
• Title of publication: X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework
• Authors of publication: Tanaka, Kiyoaki
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 345 - 356
• a: 8.952 ± 0.0013 Å
• b: 6.1946 ± 0.0005 Å
• c: 3.4927 ± 0.0005 Å
• α: 90°
• β: 112.19 ± 0.01°
• γ: 90°
• Cell volume: 179.34 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0129
• Weighted residual factors for significantly intense reflections: 0.0114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No